Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000202 2 NADIDE
Target name Tax id
Alcohol dehydrogenase alpha chain 2697049.0
Malate dehydrogenase cytoplasmic 2697049.0
Choline acetylase 2697049.0
NAD-dependent deacetylase sirtuin 1 2697049.0
Estradiol 17-beta-dehydrogenase 1 2697049.0
Solute carrier organic anion transporter family member 1B1 2697049.0
L-lactate dehydrogenase B chain 2697049.0
Glutamate dehydrogenase 2697049.0
Ketopantoate reductase 2697049.0
Alcohol dehydrogenase 2697049.0
Solute carrier organic anion transporter family member 1B3 2697049.0
Inosine-5'-monophosphate dehydrogenase (IMPDH) 2697049.0
L-lactate dehydrogenase A chain 2697049.0
663.430
Chemical Representations
InChI InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChI Key BAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
Molecular Formula C21H27N7O14P2
Functional Fragments
Base Ribose Phosphate
Base Structure
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Calculated Properties
logP -3.648 Computed by RDKit
Heavy Atom Count 44 Computed by RDKit
Ring Count 5 Computed by RDKit
Hydrogen Bond Acceptor Count 18 Computed by RDKit
Hydrogen Bond Donor Count 7 Computed by RDKit
Rotatable Bond Count 11 Computed by RDKit
Topological Polar Surface Area 321.090 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Alcohol dehydrogenase alpha chain Km = 25.0 Michaelis-Menten constant against mammalian liver alcohol dehydrogenase (ADH) CHEMBL1127319
Glutamate dehydrogenase Km = 30.0 Michaelis-Menten constant against mammalian glutamate dehydrogenase (GDH) CHEMBL1127319
L-lactate dehydrogenase A chain Km = 141.0 Michaelis-Menten constant against mammalian lactate dehydrogenase (LDH) CHEMBL1127319
Unchecked Km = 32.0 Michaelis-Menten constant against mammalian malate dehydrogenase (MDH) CHEMBL1127319
Glutamate dehydrogenase Km = 20000.0 nM In vitro inhibitory activity against bovine liver glutamate dehydrogenase (GDH) CHEMBL1124735
Alcohol dehydrogenase Km = 22300.0 nM In vitro inhibitory activity against horse liver Alcohol dehydrogenase CHEMBL1124735
L-lactate dehydrogenase B chain Km = 84400.0 nM In vitro inhibitory activity against pig heart lactate dehydrogenase (LDH) CHEMBL1124735
Malate dehydrogenase cytoplasmic Km = 33900.0 nM In vitro inhibitory activity against pig heart cytoplasmic malate dehydrogenase (MDH), CHEMBL1124735
Choline acetylase Ki nM Compound was tested for inhibition of choline acetyltransferase isolated from squid head ganglia; No inhibition at 10e-4 M CHEMBL1121773
Estradiol 17-beta-dehydrogenase 1 K app = 0.013 min-1 Tested by protection experiments to demonstrate the inactivation of estradiol dehydrogenase and the kinetic parameter Kapp was reported at a concentration of 20 uM CHEMBL1125169
Ketopantoate reductase Kd = 6900000.0 nM Binding affinity to Escherichia coli KPR CHEMBL1145346
Ketopantoate reductase Inhibition = 10.0 % Inhibition of Escherichia coli KPR at 20 mM CHEMBL1145346
Inosine-5'-monophosphate dehydrogenase (IMPDH) Km = 100000.0 nM Inhibition of human IMPDH CHEMBL1145329
Hepatotoxicity Hepatotoxicity Literature-mined compound from Fourches et al multi-species drug-induced liver injury (DILI) dataset, effect in humans CHEMBL1697731
Hepatotoxicity Hepatotoxicity Literature-mined compound from Fourches et al multi-species drug-induced liver injury (DILI) dataset, effect in rodents CHEMBL1697731
Hepatotoxicity Hepatotoxicity Literature-mined compound from Fourches et al multi-species drug-induced liver injury (DILI) dataset, effect in non-rodents CHEMBL1697731
NAD-dependent deacetylase sirtuin 1 Km = 80000.0 nM Activity at human SIRT1 assessed as ADP-ribosyltransferase activity CHEMBL1773060
Unchecked Km = 46000.0 nM Activity at yeast SIRT2 assessed as ADP-ribosyltransferase activity CHEMBL1773060
Solute carrier organic anion transporter family member 1B1 Inhibition = 99.44 % Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM CHEMBL3039007
Solute carrier organic anion transporter family member 1B3 Inhibition = 115.39 % Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM CHEMBL3039007
SARS-CoV-2 IC50 > 20000.0 nM Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging CHEMBL4651402
SARS-CoV-2 IC50 < 19952.62 nM Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging CHEMBL4651402